HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 3.958 | 12.323 | 19.097 | 90.00 | 95.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.026 | 12.060 | 15.779 | 90.00 | 90.98 | 90.00 | -558.995 eV | 3.99% | Download CIF |
| MACE-OFF | P21/c (14) | 3.786 | 12.020 | 18.639 | 90.00 | 92.11 | 90.00 | -86472.451 kJ/mol | 1.88% | Download CIF |
| UMA Best | P21/c (14) | 3.960 | 12.343 | 19.112 | 90.00 | 95.77 | 90.00 | -558.154 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.719 | 12.017 | 14.306 | 90.00 | 92.81 | 90.00 | -557.534 eV | 8.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.826 | 12.210 | 18.096 | 90.00 | 92.18 | 90.00 | -86472.476 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.806 | 12.352 | 15.864 | 90.00 | 95.99 | 90.00 | -557.960 eV | 6.45% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.